N-cyclopropyl-3-{5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 492890
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(Cc1c(nns1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1snnc1C
• InChI: InChI=1S/C17H24N6OS/c1-12-16(25-21-19-12)11-22-7-2-8-23-15(10-22)9-14(20-23)5-6-17(24)18-13-3-4-13/h9,13H,2-8,10-11H2,1H3,(H,18,24)
• InChIKey: ISFVONPPOVBJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.316446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3832889
• LogD (pH = 7.4): 0.5251767
• Log P: 0.5664898
• 摩尔折射率: 108.9791 cm^3
• 极化性: 36.912468 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6